1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea

C4H7N3OS — CID 102431292

IUPAC1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea
SMILESCNC(=S)N/N=C\C=O
InChIInChI=1S/C4H7N3OS/c1-5-4(9)7-6-2-3-8/h2-3H,1H3,(H2,5,7,9)/b6-2-
InChIKeyLHPRENIWCQJLAV-KXFIGUGUSA-N
MW145.19 g/mol
LogP-0.74
Rot. Bonds2

About 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea

1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea (PubChem CID 102431292) has the molecular formula C4H7N3OS and a molecular weight of 145.19 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea
PubChem CID102431292
Molecular FormulaC4H7N3OS
Molecular Weight145.19 g/mol
Exact Mass145.03
IUPAC Name1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea
SMILESCNC(=S)N/N=C\C=O
InChIInChI=1S/C4H7N3OS/c1-5-4(9)7-6-2-3-8/h2-3H,1H3,(H2,5,7,9)/b6-2-
InChIKeyLHPRENIWCQJLAV-KXFIGUGUSA-N
XLogP-0.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.19
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(Z)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 6182895
copper;1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 72672069
1-(but-2-enylideneamino)-3-methylthiourea
CID 3644259
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 24951716
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
copper(1+);1-methyl-3-[1-(methylcarbamothioylhydrazinylidene)propan-2-ylideneamino]thiourea
CID 87570295
1-methyl-3-[(Z)-2-oxoethylideneamino]-1-sulfanylurea
CID 134181164
1,3-dimethylthiourea
CID 159246165
1-tert-butyl-3-[2-(tert-butylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 2725287
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea
CID 9071920
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea (CID 102431292) is 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea is CNC(=S)N/N=C\C=O.
What is the InChIKey of 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea?
The InChIKey is LHPRENIWCQJLAV-KXFIGUGUSA-N. The full InChI is InChI=1S/C4H7N3OS/c1-5-4(9)7-6-2-3-8/h2-3H,1H3,(H2,5,7,9)/b6-2-.
What are the key properties of 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea?
1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea has a molecular weight of 145.19 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea is sourced from PubChem (CID 102431292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).